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Also known as: Tandospirone citrate, 112457-95-1, Sediel, Sm-3997 citrate, 0r8e9bwm4j, Chebi:32182

Molecular Formula

C₂₇H₃₇N₅O₉

Molecular Weight

575.6 g/mol

InChI Key

DMLGUJHNIWGCKM-DPFKZJTMSA-N

FDA UNII

0R8E9BWM4J

1 2D Structure

Tandospirone Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

2.1.2 InChI

InChI=1S/C21H29N5O2.C6H8O7/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6-7,15-18H,1-2,4-5,8-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-,16+,17+,18-;

2.1.3 InChI Key

DMLGUJHNIWGCKM-DPFKZJTMSA-N

2.2 Other Identifiers

2.2.1 UNII

0R8E9BWM4J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tandospirone Citrate

2. 112457-95-1

3. Sediel

4. Sm-3997 Citrate

5. 0r8e9bwm4j

6. Chebi:32182

7. 4,7-methano-1h-isoindole-1,3(2h)-dione, Hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3aalpha,4beta,7beta,7aalpha)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

8. Refchem:1069572

9. Sm 3997

10. Tandospirone Citrate [usan]

11. Rel-(3ar,4s,7r,7as)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1h-4,7-methanoisoindole-1,3(2h)-dione 2-hydroxypropane-1,2,3-tricarboxylate

12. Mfcd01939743

13. (1r*,2s*,3r*,4s*)-n-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-2,3-norbornanedicarboximide Citrate (1:1)

14. 2-hydroxypropane-1,2,3-tricarboxylic Acid;(1r,2s,6r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

15. Tandopsirone Citrate

16. Unii-0r8e9bwm4j

17. Metanopirone Citrate

18. Sediel (tn)

19. Schembl121034

20. Orb1299843

21. Chembl2103888

22. Tandospirone Citrate [mi]

23. Tandospirone Citrate (jan/usan)

24. C27h37n5o9

25. Dtxsid701350198

26. Tandospirone Citrate [jan]

27. Hy-b0061

28. Tandospirone Citrate [mart.]

29. Tandospirone Citrate [who-dd]

30. Cs-4598

31. Ac-37193

32. Bs-52068

33. Sy275044

34. D01992

35. D83650

36. Q23702074

37. (3ar,4s,7r,7as)-rel-hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1h-isoindole-1,3(2h)-dione 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

38. 2-hydroxypropane-1,2,3-tricarboxylic Acid;(1s,2r,6s,7r)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

39. 4,7-methano-1h-isoindole-1,3(2h)-dione, Hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-, 2-hydroxy-1,2,3-propanetricarboxylate

40. 4,7-methano-1h-isoindole-1,3(2h)-dione, Hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

41. 4,7-methano-1h-isoindole-1,3(2h)-dione, Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3ar,4s,7r,7as)-rel-citrate

42. 99095-12-2

43. Citric Acid;(1s,2r,6s,7r)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

44. Rel-(3ar,4s,7r,7as)-2-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)hexahydro-1h-4,7-methanoisoindole-1,3(2h)-dione2-hydroxypropane-1,2,3-tricarboxylate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₇N₅O₉
Molecular Weight	575.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	202
Heavy Atom Count	41
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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